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IFLAB-ZINC04482931

 MMsINC code: MMs02053628
Type: Neutral
Formula: C13H15NO3
SMILES:   OC(=O)\C=C/C(=O)Nc1ccc(cc1)CCC
InChI:   InChI=1/C13H15NO3/c1-2-3-10-4-6-11(7-5-10)14-12(15)8-9-13(16)17/h4-9H,2-3H2,1H3,(H,14,15)(H,16,17)/b9-8-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.267 g/mol  logS: -3.59299  SlogP: 2.21837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575642  Sterimol/B1: 2.81755  Sterimol/B2: 3.52754  Sterimol/B3: 3.803
  Sterimol/B4: 4.96589  Sterimol/L: 15.1788 
 
 Surface and Volume Properties
  Accessible surface: 476.07  Positive charged surface: 292.988  Negative charged surface: 183.081  Volume: 229.75
  Hydrophobic surface: 325.007  Hydrophilic surface: 151.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02053629
IFLAB-ZINC04482931